GENERAL INFO

Title: 000134759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 Cl 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2000.53963710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 -1.1830 0.7209 1.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8343 -198.7998 -170.1765 12.7208 -4.5201 -12.2360

JOB |

Energies

Energy Value Units
SCF Done: -2000.53950328 Eh
Zero-point correction 0.474935 Eh
Thermal correction to Energy 0.502007 Eh
Thermal correction to Enthalpy 0.502951 Eh
Thermal correction to Gibbs Free Energy 0.418241 Eh
Sum of electronic and zero-point Energies -2000.064568 Eh
Sum of electronic and thermal Energies -2000.037496 Eh
Sum of electronic and thermal Enthalpies -2000.036552 Eh
Sum of electronic and thermal Free Energies -2000.121262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 1.0654 -0.8890 1.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6136 -201.6920 -167.0407 -12.2674 5.9873 -7.6182

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